2-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 334391
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(nc(c1)C)CC)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1cc(C)nc(n1)CC)C
• InChI: InChI=1S/C16H22N4/c1-5-13-7-8-14(17-10-13)11-20(4)16-9-12(3)18-15(6-2)19-16/h7-10H,5-6,11H2,1-4H3
• InChIKey: UPIVDZPOONLKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4486365
• LogD (pH = 7.4): 3.7031994
• Log P: 3.8044302
• 摩尔折射率: 82.8829 cm^3
• 极化性: 31.029144 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.79
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5